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exaly
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Department of Chemistry and Center for Biomolecu
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Top Articles
Department of Chemistry and Center for Biomolecular Simulation
76
(top 1%)
papers
7.6K
(top 1%)
citations
41
(top 1%)
h
-index
73
(top 1%)
g
-index
82
all documents
7.8K
doc citations
745
citing journals
108
times ranked
Top Articles
#
Title
Journal
Year
Citations
1
Dynamical fluctuating charge force fields: Application to liquid water
Journal of Chemical Physics
1994
1,133
2
Replica exchange with solute tempering: A method for sampling biological systems in explicit water
Proceedings of the National Academy of Sciences of the United States of America
2005
634
3
Generalized Born Model Based on a Surface Integral Formulation
Journal of Physical Chemistry B
1998
388
4
Computing Redox Potentials in Solution: Density Functional Theory as A Tool for Rational Design of Redox Agents
Journal of Physical Chemistry A
2002
374
5
Mixedab initio QM/MM modeling using frozen orbitals and tests with alanine dipeptide and tetrapeptide
Journal of Computational Chemistry
1999
268
6
Combined fluctuating charge and polarizable dipole models: Application to a five-site water potential function
Journal of Chemical Physics
2001
267
7
Parametrizing a polarizable force field from ab initio data. I. The fluctuating point charge model
Journal of Chemical Physics
1999
251
8
Electronic properties of CdSe nanocrystals in the absence and presence of a dielectric medium
Journal of Chemical Physics
1999
235
9
Hydrogen-Bond Kinetics in the Solvation Shell of a Polypeptide
Journal of Physical Chemistry B
2001
225
10
Dynamical Fluctuating Charge Force Fields: The Aqueous Solvation of Amides
Journal of the American Chemical Society
1996
223
11
Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry
Journal of Physical Chemistry A
2004
221
12
Can Water Polarizability Be Ignored in Hydrogen Bond Kinetics?
Journal of Physical Chemistry B
2002
195
13
Numerical solution of the Poisson-Boltzmann equation using tetrahedral finite-element meshes
Journal of Computational Chemistry
1997
166
14
Quantum effects in liquid water: Path-integral simulations of a flexible and polarizable ab initio model
Journal of Chemical Physics
2001
157
15
New pseudospectral algorithms for electronic structure calculations: Length scale separation and analytical two‐electron integral corrections
Journal of Chemical Physics
1994
129
16
Efficient multiple time step method for use with Ewald and particle mesh Ewald for large biomolecular systems
Journal of Chemical Physics
2001
121
17
Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules
Journal of Physical Chemistry B
1997
119
18
Calculating the hopping rate for self-diffusion on rough potential energy surfaces: Cage correlations
Journal of Chemical Physics
1997
118
19
Dioxygen Activation in Methane Monooxygenase: A Theoretical Study
Journal of the American Chemical Society
2004
118
20
Surface Curvature Effects in the Aqueous Ionic Solvation of the Chloride Ion
Journal of Physical Chemistry A
1999
117
21
Contribution of Explicit Solvent Effects to the Binding Affinity of Small‐Molecule Inhibitors in Blood Coagulation Factor Serine Proteases
ChemMedChem
2011
116
22
Large scale simulation of macromolecules in solution: Combining the periodic fast multipole method with multiple time step integrators
Journal of Chemical Physics
1997
108
23
Ab initio calculation of electronic coupling in the photosynthetic reaction center
Proceedings of the National Academy of Sciences of the United States of America
1998
108
24
Activation of the C−H Bond of Methane by Intermediate Q of Methane Monooxygenase: A Theoretical Study
Journal of the American Chemical Society
2001
108
25
Large-Scale ab Initio Quantum Chemical Calculations on Biological Systems
Accounts of Chemical Research
2001
101
26
Can imaginary instantaneous normal mode frequencies predict barriers to self-diffusion?
Journal of Chemical Physics
1997
99
27
Prediction of loop geometries using a generalized born model of solvation effects
Journal of Chemical Physics
1999
92
28
Free Energy of the Hydrophobic Interaction from Molecular Dynamics Simulations: The Effects of Solute and Solvent Polarizability
Journal of Physical Chemistry B
1997
89
29
Reversible Dioxygen Binding to Hemerythrin
Journal of the American Chemical Society
2003
87
30
An automatic three-dimensional finite element mesh generation system for the Poisson-Boltzmann equation
Journal of Computational Chemistry
1997
86
31
What role do surfaces play in GB models? A new-generation of surface-generalized born model based on a novel gaussian surface for biomolecules
Journal of Computational Chemistry
2006
81
32
Mixed Quantum Mechanical/Molecular Mechanical (QM/MM) Study of the Deacylation Reaction in a Penicillin Binding Protein (PBP) versus in a Class C β-Lactamase
Journal of the American Chemical Society
2004
77
33
A three-dimensional reduction of the Ornstein–Zernicke equation for molecular liquids
Journal of Chemical Physics
1997
75
34
Computer Modeling of Protein Folding: Conformational and Energetic Analysis of Reduced and Detailed Protein Models
Journal of Molecular Biology
1995
73
35
Global Optimization: Quantum Thermal Annealing with Path Integral Monte Carlo
Journal of Physical Chemistry A
2000
68
36
Substrate Hydroxylation in Methane Monooxygenase: Quantitative Modeling via Mixed Quantum Mechanics/Molecular Mechanics Techniques
Journal of the American Chemical Society
2005
63
37
A computationally inexpensive modification of the point dipole electrostatic polarization model for molecular simulations
Journal of Computational Chemistry
2003
56
38
Prediction of protein tertiary structure to low resolution: performance for a large and structurally diverse test set 1 1Edited by F. Cohen
Journal of Molecular Biology
1999
54
39
Method for accelerating chain folding and mixing
Journal of Chemical Physics
1993
52
40
Protein tertiary structure prediction using a branch and bound algorithm
Proteins: Structure, Function and Bioinformatics
1999
48
41
Multiple “time step” Monte Carlo
Journal of Chemical Physics
2002
47
42
Reply to Comment on “Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules”
Journal of Physical Chemistry B
1998
44
43
Density functional localized orbital corrections for transition metals
Journal of Chemical Physics
2008
42
44
Theory and simulation of polar and nonpolar polarizable fluids
Journal of Chemical Physics
1993
40
45
Multicanonical jump walking: A method for efficiently sampling rough energy landscapes
Journal of Chemical Physics
1999
40
46
Electron solvation in methane and ethane
Journal of Chemical Physics
1993
35
47
Serial Replica Exchange
Journal of Physical Chemistry B
2007
35
48
A branch and bound algorithm for protein structure refinement from sparse NMR data sets 1 1Edited by F. Cohen
Journal of Molecular Biology
1999
31
49
Computational prediction of native protein ligand-binding and enzyme active site sequences
Proceedings of the National Academy of Sciences of the United States of America
2005
31
50
Multicanonical jump walk annealing: An efficient method for geometric optimization
Journal of Chemical Physics
2000
29
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